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NdTm4Th3Bi8

Alexandria ALEX

Alex-ID: agm044836656 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
NdTm4Th3Bi8
Alex-ID
agm044836656
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
521.12
ų
晶胞参数 a
9.0155
Å
晶胞参数 b
9.0155
Å
晶胞参数 c
9.0155
Å
α 角
60.25
°
β 角
60.25
°
γ 角
60.25
°

组成

元素组成（原子分数）
组成信息
化学式
NdTm4Th3Bi8
Nd
1.00 · 6.3%
Tm
4.00 · 25.0%
Th
3.00 · 18.8%
Bi
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0056
eV/atom
形成能
-0.7203
eV/atom
校正后总能量
-87.4981
eV
原始总能量
-87.4981
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.3886
总磁矩
-0.0003
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

NdThBi2 NdTh3Bi4 Tm4ThBi5

计算时间

2025-01-05 19:15:44

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044836656).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm044836656
data_agm044836656
_cell_length_a     9.01554
_cell_length_b     9.01554
_cell_length_c     9.01554
_cell_angle_alpha  60.25262
_cell_angle_beta   60.25262
_cell_angle_gamma  60.25262
_cell_volume       521.11793
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Tm3 Tm 0.50000 0.00000 0.00000 1.00000
  Tm4 Tm 0.00000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.50000 0.50000 1.00000
  Th2 Th 0.50000 0.00000 0.50000 1.00000
  Th3 Th 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.74576 0.24596 0.74576 1.00000
  Bi2 Bi 0.24596 0.74576 0.74576 1.00000
  Bi3 Bi 0.75450 0.75450 0.75450 1.00000
  Bi4 Bi 0.74576 0.74576 0.24596 1.00000
  Bi5 Bi 0.25424 0.25424 0.75404 1.00000
  Bi6 Bi 0.24550 0.24550 0.24550 1.00000
  Bi7 Bi 0.75404 0.25424 0.25424 1.00000
  Bi8 Bi 0.25424 0.75404 0.25424 1.00000
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